HPC access

CCP-NC has an allocation of computational time on Thomas, a Tier2 facility hosted in UCL. Members of the UK solid-state NMR community can apply for an account. See the user guide for information on how to run jobs on Thomas.

Description of the service

The focus of this computing resource are calculations to support experimental work in solid-state NMR, and the broad field of NMR Crystallography. If you are a UK researcher in solid-state NMR and either:

  1. Would like to start running DFT simulations to support your experiments,
  2. Have used DFT calculations locally, but would benefit from large scale resources e.g. to treat larger systems,

then CCP-NC's supported access to Thomas can help you. Either apply directly for an account, or discuss your requirements with Dr. Albert Bartok-Partay

Specification of Thomas

Thomas is a standard x86 architecture with 17,280 cores in total. The technical specs are:

  • 720 Lenovo Intel x86-64 nodes
  • each node containing
    • 2 x 12 core Intel Broadwell processors (i7-4930K CPU @ 3.4 GHz)
    • 128 GB RAM
    • 120 GB SSD
  • Intel OmniPath interconnect

The target job size for rapid turn-around on Thomas is jobs of 48-120 cores (2-5 nodes). The max job size is 864 cores for 48 hours - but this might have to wait in the queue for some time before it can run.

Access Policy

Access to the Thomas Supercomputer is provided to the UK solid-state NMR community via CCP-NC through the UKCP consortium. Eligibility for a user account and allocation of resources will be determined by the Chair of CCP-NC, where appropriate after consulation with the CCP-NC working group.

The focus of this computing resource are calculations to support experimental work in solid-state NMR, and the broad field of NMR Crystallography. The ordered priority for resources will be

  1. Users who are new to running calculation in an HPC environment
  2. Users whose jobs cannot run using local resources due to limitation of system size (large number of atoms)
  3. Users needing to run large volumes of calculations (e.g. multiple configurations for disordered systems)
  4. Users validating new developments in collaboration with CCP-NC’s core support
  5. Any calculations in the field of NMR Crystallography.

Terms and conditions

In signing up for an account on Thomas via CCP-NC you must agree to the following terms:

  1. The following acknowledgement must be used in all publications and reports using calculations performed on Thomas:
    “We acknowledge support from CCP-NC funded by EPSRC (EP/M022501/1) and the UKCP consortium funded by EPSRC (EP/K013564/1). We are grateful to the UK Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1)"
  2. The doi of published papers must be sent to Albert Bartok-Partay
  3. Any magres files from published work should be deposited in CCP-NC’s open access repository of magres files.
  4. To ensure our continued access to the facility, CCP-NC will, from time to time, be required to provide written reports and verbal presentations. Users are requested to respond promptly for any requests for images or text to assist with the compilation of such materials.